N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide

C32H30F4N4O5 — CID 68806238

About N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide (PubChem CID 68806238) has the molecular formula C32H30F4N4O5 and a molecular weight of 626.61 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide
• PubChem CID: 68806238
• Molecular Formula: C32H30F4N4O5
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.22
• IUPAC Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(Cc4ccccc4C(F)(F)F)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H30F4N4O5/c1-43-28-15-22-25(16-29(28)44-18-19-8-11-38-12-9-19)39-13-10-26(22)45-27-7-6-21(14-24(27)33)40(31(42)30(37)41)17-20-4-2-3-5-23(20)32(34,35)36/h2-7,10,13-16,19,38H,8-9,11-12,17-18H2,1H3,(H2,37,41)
• InChIKey: RFCGTWIISNFCDF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide?

The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide (CID 68806238) is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide.

What is the SMILES notation for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide?

The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide is COc1cc2c(Oc3ccc(N(Cc4ccccc4C(F)(F)F)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide?

The InChIKey is RFCGTWIISNFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O5/c1-43-28-15-22-25(16-29(28)44-18-19-8-11-38-12-9-19)39-13-10-26(22)45-27-7-6-21(14-24(27)33)40(31(42)30(37)41)17-20-4-2-3-5-23(20)32(34,35)36/h2-7,10,13-16,19,38H,8-9,11-12,17-18H2,1H3,(H2,37,41).

What are the key properties of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide?

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide has a molecular weight of 626.61 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 68806238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).